Electronic Structures of Polyheterole Monomers, Oligomers, Polymers and Their Block Copolymers

We have theoretically investigated the electronic structures of polyheterole, monomers, oligomers, polymers and their block copolymers. We considered here the poly-homo-heteroles (X) of borole (B), pyrrole (N), phosphole (P), furan (O), thiophene (S), selenophene (Se), and tellurophene (Te). Based on the Hückel approach, we first predicted the electronic structures of those homogeneously catenated heteroles and extracted their electronic characteristics by the Hartree–Fock ab initio method. Then, we studied the electronic structures of those block copolymers having a heterogenous catenation of the BX- or BXB-types.